1178 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 16 10 5 8 11 7 8 6 7 9 12 13 14 10 15 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 6 5 12 9 10 15 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 3.5603 3.1258 -1.9805 -3.1086 -1.0386 0.3197 -1.7589 -3.2078 1.3429 2.7456 -1.8106 0.5674 -1.382 -4.1265 1.1611 4.5078 1.0589 -1.18 -1.1027 0.8101 -0.1131 -0.4526 1.0582 -0.5004 0.4431 -0.0216 -2.1001 -1.5127 2.071 -1.0691 1.5131 0.8045 -0.0301 0.016 -0.0192 0.0039 0.0076 0.0168 0.021 -0.0206 0.0057 -0.0011 -0.035 0.0242 0.0431 -0.0398 -0.0064 -0.036 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000049A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 11.55 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.501 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18060138747338008560 12932764 1 17489861665730327274 14144814 61 18409449176282346386 14325111 11 18410575080431434634 14390081 3 18411417310575386057 190213 19 17603587430266623015 20645477 70 18341892944152214638 20871998 184 18128824212603057943 3248919 1 17313109674054701658 369184 2 18411981360325128803 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 184.09 6.19 1.14 0.58 2.21 0.01 0 0.23 -0.04 0.03 0 -0.02 0 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 381.843 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 106.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.65 10 0.71 11 0.27 12 0.15 13 0.15 14 0.15 15 0.15 16 0.5 2 -0.57 3 0.03 4 -0.57 5 -0.2 6 -0.11 7 0.08 8 0.04 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 donor 3 1 2 10 anion 3 3 4 8 cation 5 3 4 5 7 8 rings 10 0 0 0 1 0 1 0 1 3